methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate

C11H12FN3O3 — CID 167812782

IUPACmethyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate
SMILESC=C(F)C(=O)N1Cc2[nH]ncc2C(C(=O)OC)C1
InChIInChI=1S/C11H12FN3O3/c1-6(12)10(16)15-4-8(11(17)18-2)7-3-13-14-9(7)5-15/h3,8H,1,4-5H2,2H3,(H,13,14)
InChIKeySDTXXUDKQSNUCS-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.49
Rot. Bonds2

About methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate

methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate (PubChem CID 167812782) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate
PubChem CID167812782
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Namemethyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate
SMILESC=C(F)C(=O)N1Cc2[nH]ncc2C(C(=O)OC)C1
InChIInChI=1S/C11H12FN3O3/c1-6(12)10(16)15-4-8(11(17)18-2)7-3-13-14-9(7)5-15/h3,8H,1,4-5H2,2H3,(H,13,14)
InChIKeySDTXXUDKQSNUCS-UHFFFAOYSA-N
XLogP0.49
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 1-propanoylpiperidine-3-carboxylate
CID 72023350
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (3S)-1-propanoylpiperidine-3-carboxylate
CID 96458494
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (3R)-1-propanoylpiperidine-3-carboxylate
CID 96458495
6-(2,2,2-trifluoroacetyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-4-carboxylic acid
CID 167729246
5-tert-Butyl 7-ethyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5,7(4H)-dicarboxylate
CID 59430425
5-(3,3-Dimethylbutoxycarbonyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carboxylic acid
CID 69316203
CID 89040180
CID 89040180
4,6-dimethyl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one;ethane
CID 142177700
5-Methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carboxylic acid
CID 82408544
1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-4-carboxylic acid
CID 82413909
1-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 110836983
5-O-tert-butyl 7-O-ethyl (7R)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate
CID 129374240

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate?
The IUPAC name of methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate (CID 167812782) is methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate is C=C(F)C(=O)N1Cc2[nH]ncc2C(C(=O)OC)C1.
What is the InChIKey of methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate?
The InChIKey is SDTXXUDKQSNUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c1-6(12)10(16)15-4-8(11(17)18-2)7-3-13-14-9(7)5-15/h3,8H,1,4-5H2,2H3,(H,13,14).
What are the key properties of methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate?
methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-fluoroprop-2-enoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-4-carboxylate is sourced from PubChem (CID 167812782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).